Crystallography Open Database

Information card for entry 7128410

Preview

Coordinates	7128410.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 N O5
Calculated formula	C21 H21 N O5
SMILES	O1c2cc(ccc2C(=O)[C@H]2[C@@H]1[C@@H]([C@H](c1ccccc1)[C@@H](C)[C@H]2O)N(=O)=O)C
Title of publication	Asymmetric construction of six vicinal stereogenic centers on hexahydroxanthones <i>via</i> organocatalytic one-pot reactions.
Authors of publication	Zhang, Min; He, Xue-Wen; Xiong, Ya; Zuo, Xiong; Zhou, Wei; Liu, Xiong-Li
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	55
Pages of publication	6764 - 6767
a	21.9574 ± 0.001 Å
b	5.9872 ± 0.0003 Å
c	14.5153 ± 0.0008 Å
α	90°
β	92.023 ± 0.005°
γ	90°
Cell volume	1907.04 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	I 1 2 1
Hall space group symbol	I 2y
Residual factor for all reflections	0.0713
Residual factor for significantly intense reflections	0.0636
Weighted residual factors for significantly intense reflections	0.1766
Weighted residual factors for all reflections included in the refinement	0.1874
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
268513 (current)	2021-09-06	cif/ Updating files of 7128410, 7128411, 7128412 Original log message: Adding full bibliography for 7128410--7128412.cif.	7128410.cif
265796	2021-06-05	cif/ Adding structures of 7128410, 7128411, 7128412 via cif-deposit CGI script.	7128410.cif